N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C31H32N4O4S — CID 156571568

IUPACN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc3c(c2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)cc1
InChIInChI=1S/C31H32N4O4S/c1-2-40(37,38)25-10-7-20(8-11-25)26(13-14-32)34-31(36)23-9-12-29-30(17-23)39-16-15-35(29)24-18-27(21-3-4-21)33-28(19-24)22-5-6-22/h7-12,17-19,21-22,26H,2-6,13,15-16H2,1H3,(H,34,36)/t26-/m0/s1
InChIKeyQYOHIJQAWYUWTH-SANMLTNESA-N
MW556.69 g/mol
LogP5.55
Rot. Bonds9

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 156571568) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID156571568
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc3c(c2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)cc1
InChIInChI=1S/C31H32N4O4S/c1-2-40(37,38)25-10-7-20(8-11-25)26(13-14-32)34-31(36)23-9-12-29-30(17-23)39-16-15-35(29)24-18-27(21-3-4-21)33-28(19-24)22-5-6-22/h7-12,17-19,21-22,26H,2-6,13,15-16H2,1H3,(H,34,36)/t26-/m0/s1
InChIKeyQYOHIJQAWYUWTH-SANMLTNESA-N
XLogP5.55
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571473
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide
CID 156571495
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide
CID 175161810
4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571590
2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid
CID 156578460
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide
CID 156578327
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 175162677
N-[2-cyano-1-(4-ethylsulfanylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 156571504
(5S)-1-[4-[[(1R)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 156774061
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
CID 156774147
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethoxymethyl)piperidin-1-yl]benzamide
CID 156774060
4-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571472

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 156571568) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc3c(c2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)cc1.
What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is QYOHIJQAWYUWTH-SANMLTNESA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-2-40(37,38)25-10-7-20(8-11-25)26(13-14-32)34-31(36)23-9-12-29-30(17-23)39-16-15-35(29)24-18-27(21-3-4-21)33-28(19-24)22-5-6-22/h7-12,17-19,21-22,26H,2-6,13,15-16H2,1H3,(H,34,36)/t26-/m0/s1.
What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 156571568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).